6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

C24H22FN7OS2 — CID 42598657

IUPAC6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine
SMILESFc1ccc(-c2ccc3nnc(Sc4ccc5nc(NCCN6CCOCC6)sc5c4)n3n2)cc1
InChIInChI=1S/C24H22FN7OS2/c25-17-3-1-16(2-4-17)19-7-8-22-28-29-24(32(22)30-19)34-18-5-6-20-21(15-18)35-23(27-20)26-9-10-31-11-13-33-14-12-31/h1-8,15H,9-14H2,(H,26,27)
InChIKeyVKQVGHSFCUKNLV-UHFFFAOYSA-N
MW507.62 g/mol
LogP4.44
Rot. Bonds7

About 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine (PubChem CID 42598657) has the molecular formula C24H22FN7OS2 and a molecular weight of 507.62 g/mol. Its IUPAC name is 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine
PubChem CID42598657
Molecular FormulaC24H22FN7OS2
Molecular Weight507.62 g/mol
Exact Mass507.13
IUPAC Name6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine
SMILESFc1ccc(-c2ccc3nnc(Sc4ccc5nc(NCCN6CCOCC6)sc5c4)n3n2)cc1
InChIInChI=1S/C24H22FN7OS2/c25-17-3-1-16(2-4-17)19-7-8-22-28-29-24(32(22)30-19)34-18-5-6-20-21(15-18)35-23(27-20)26-9-10-31-11-13-33-14-12-31/h1-8,15H,9-14H2,(H,26,27)
InChIKeyVKQVGHSFCUKNLV-UHFFFAOYSA-N
XLogP4.44
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine (CID 42598657) is 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine is Fc1ccc(-c2ccc3nnc(Sc4ccc5nc(NCCN6CCOCC6)sc5c4)n3n2)cc1.
What is the InChIKey of 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine?
The InChIKey is VKQVGHSFCUKNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7OS2/c25-17-3-1-16(2-4-17)19-7-8-22-28-29-24(32(22)30-19)34-18-5-6-20-21(15-18)35-23(27-20)26-9-10-31-11-13-33-14-12-31/h1-8,15H,9-14H2,(H,26,27).
What are the key properties of 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine?
6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine has a molecular weight of 507.62 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 42598657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).